LAMMPS (4 Jan 2019)
# ReaxFF potential for TATB system
# this run is equivalent to reax/in.reax.tatb,

units		real

atom_style	charge
read_data	data.tatb
  triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  384 atoms

pair_style      reax/c control.reax_c.tatb
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reax/c

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	delay 0 every 5 check no

fix		1 all nve
fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
fix   		4 all reax/c/bonds 5 bonds.reaxc

thermo		5
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	0.0625

#dump		1 all custom 100 dump.reaxc.tatb id type q x y z

#dump		2 all image 5 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 5 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

fix 		3 all reax/c/species 1 5 5 species.tatb

run		25
Neighbor list info ...
  update every 5 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 5 4 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/shielded, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
       0            0   -44760.998   -44760.998    7827.7866   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6398            0    6391.0277 
       5   0.61603968   -44761.698   -44760.994    8934.6336   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379   -8738.1906            0    6388.6666 
      10    2.3525543   -44763.227   -44760.541    12288.588   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50357   -1560.7569    252.85309   -655.44063    18850.391   -8730.9756            0    6381.7133 
      15    4.9013233    -44766.36   -44760.764    17716.934   -61103.434    489.14722    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2627            0    6370.4289 
      20    7.8294615   -44769.686   -44760.747    25205.586   -61089.006    490.21314    4.7193021            0    1571.7022    20.420943   -260.85565   -1573.7378     253.3539   -654.31623     18816.07   -8703.4958            0    6355.2471 
      25    10.697919   -44772.904   -44760.691    34232.898   -61069.308    490.25887    4.7163736            0    1570.7397    20.181347   -251.91377   -1582.3261    253.82253   -653.53184    18791.975   -8684.3285            0    6336.8093 
Loop time of 4.34178 on 4 procs for 25 steps with 384 atoms

Performance: 0.031 ns/day, 771.872 hours/ns, 5.758 timesteps/s
96.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.1756     | 3.1763     | 3.1771     |   0.0 | 73.16
Neigh   | 0.58917    | 0.59661    | 0.6035     |   0.9 | 13.74
Comm    | 0.0088837  | 0.010178   | 0.011116   |   0.8 |  0.23
Output  | 0.00036407 | 0.0019013  | 0.003552   |   2.7 |  0.04
Modify  | 0.54882    | 0.55637    | 0.56413    |   0.8 | 12.81
Other   |            | 0.0004123  |            |       |  0.01

Nlocal:    96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    79754 ave 79754 max 79754 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  84076 ave 84076 max 84076 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336304
Ave neighs/atom = 875.792
Neighbor list builds = 5
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:04
